Hmdb loader

Showing metabocard for Nitroxinil (HMDB0255669)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:28:33 UTC
Update Date2021-09-26 23:10:41 UTC
HMDB IDHMDB0255669
Secondary Accession NumbersNone
Metabolite Identification
Common NameNitroxinil
Description4-hydroxy-3-iodo-5-nitrobenzonitrile, also known as nitroxynil or deldrax, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. 4-hydroxy-3-iodo-5-nitrobenzonitrile is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitroxinil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitroxinil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255669 (Nitroxinil)


  Mrv1572004251602522D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  3  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0255669 (Nitroxinil)

HMDB0255669
     RDKit          3D
Nitroxinil
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.5355   -2.3014   -0.4607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -1.6066   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -0.7529   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    0.6155   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    1.4419    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    3.5216    0.3214 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    0.9360    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    1.7650    0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.4292    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -0.9637    0.0259 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4853   -2.0271   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.3377    0.6898 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1932   -1.2706   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    1.0084   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    2.7470    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -2.3461   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13  3  1  0
  4 14  1  0
  8 15  1  0
 13 16  1  0
M  CHG  2  10   1  12  -1
M  END
Download

3D SDF for HMDB0255669 (Nitroxinil)


  Mrv1572004251602522D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  3  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255669

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(I)C=C(C=C1N(=O)=O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H

> <INCHI_KEY>
SGKGVABHDAQAJO-UHFFFAOYSA-N

> <FORMULA>
C7H3IN2O3

> <MOLECULAR_WEIGHT>
290.016

> <EXACT_MASS>
289.91884

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
19.488383547690518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-iodo-5-nitrobenzonitrile

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.394705350333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7416679375455053

> <JCHEM_PKA_STRONGEST_BASIC>
-8.3789450978874

> <JCHEM_POLAR_SURFACE_AREA>
89.84

> <JCHEM_REFRACTIVITY>
54.4477

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitroxynil

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255669 (Nitroxinil)

HMDB0255669
     RDKit          3D
Nitroxinil
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.5355   -2.3014   -0.4607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -1.6066   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -0.7529   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    0.6155   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    1.4419    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    3.5216    0.3214 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    0.9360    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    1.7650    0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.4292    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -0.9637    0.0259 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4853   -2.0271   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.3377    0.6898 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1932   -1.2706   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    1.0084   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    2.7470    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -2.3461   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13  3  1  0
  4 14  1  0
  8 15  1  0
 13 16  1  0
M  CHG  2  10   1  12  -1
M  END
Download

PDB for HMDB0255669 (Nitroxinil)

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  I   UNK     0       4.001  -0.770   0.000  0.00  0.00           I+0
HETATM    9  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    4    9                                                       
CONECT    4    1    2    3                                                  
CONECT    5    1    7    8                                                  
CONECT    6    2    7   10                                                  
CONECT    7    5    6   11                                                  
CONECT    8    5                                                            
CONECT    9    3                                                            
CONECT   10    6   12   13                                                  
CONECT   11    7                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0255669 (Nitroxinil)

COMPND    HMDB0255669
HETATM    1  N1  UNL     1      -3.535  -2.301  -0.461  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.619  -1.607  -0.320  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.480  -0.753  -0.165  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.598   0.615  -0.030  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.503   1.442   0.119  1.00  0.00           C  
HETATM    6  I1  UNL     1      -0.737   3.522   0.321  1.00  0.00           I  
HETATM    7  C5  UNL     1       0.779   0.936   0.140  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.893   1.765   0.290  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.892  -0.429   0.005  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.215  -0.964   0.026  1.00  0.00           N1+
HETATM   11  O2  UNL     1       2.485  -2.027  -0.562  1.00  0.00           O  
HETATM   12  O3  UNL     1       3.248  -0.338   0.690  1.00  0.00           O1-
HETATM   13  C7  UNL     1      -0.193  -1.271  -0.145  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.611   1.008  -0.048  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.850   2.747   0.390  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.087  -2.346  -0.250  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6    7    7
CONECT    7    8    9
CONECT    8   15
CONECT    9   10   13   13
CONECT   10   11   11   12
CONECT   13   16
END
Download

SMILES for HMDB0255669 (Nitroxinil)

OC1=C(I)C=C(C=C1N(=O)=O)C#N
Download

INCHI for HMDB0255669 (Nitroxinil)

InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
NitroxynilKegg
DeldraxKegg
TrodaxKegg
NitroxinilMeSH
Chemical FormulaC7H3IN2O3
Average Molecular Weight290.016
Monoisotopic Molecular Weight289.91884
IUPAC Name4-hydroxy-3-iodo-5-nitrobenzonitrile
Traditional Namenitroxynil
CAS Registry NumberNot Available
SMILES
OC1=C(I)C=C(C=C1N(=O)=O)C#N
InChI Identifier
InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H
InChI KeySGKGVABHDAQAJO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentNitrophenols
Alternative Parents
Substituents
  • Nitrophenol
  • Nitrobenzene
  • Nitroaromatic compound
  • Benzonitrile
  • 2-halophenol
  • 2-iodophenol
  • Halobenzene
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Monocyclic benzene moiety
  • Organic nitro compound
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbonitrile
  • Nitrile
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.45ALOGPS
logP2.39ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
pKa (Strongest Basic)-8.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.84 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.45 m³·mol⁻¹ChemAxon
Polarizability19.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+149.41930932474
DeepCCS[M-H]-146.12730932474
DeepCCS[M-2H]-183.0630932474
DeepCCS[M+Na]+158.63230932474
AllCCS[M+H]+155.132859911
AllCCS[M+H-H2O]+151.332859911
AllCCS[M+NH4]+158.532859911
AllCCS[M+Na]+159.532859911
AllCCS[M-H]-137.332859911
AllCCS[M+Na-2H]-138.232859911
AllCCS[M+HCOO]-139.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.8316 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.37 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1512.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid465.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid149.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid302.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid124.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid514.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid665.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)493.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid963.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid425.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1192.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid356.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid451.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate692.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA428.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water268.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NitroxinilOC1=C(I)C=C(C=C1N(=O)=O)C#N2686.4Standard polar33892256
NitroxinilOC1=C(I)C=C(C=C1N(=O)=O)C#N1718.9Standard non polar33892256
NitroxinilOC1=C(I)C=C(C=C1N(=O)=O)C#N1717.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitroxinil GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1390000000-11926d39c6f20d36e88f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitroxinil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitroxinil GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitroxinil GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitroxinil 10V, Positive-QTOFsplash10-0006-0090000000-2645f137271aeda0ea162016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitroxinil 20V, Positive-QTOFsplash10-00kr-0090000000-7d494a02b41c29a15fcd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitroxinil 40V, Positive-QTOFsplash10-00kr-0190000000-73704af57bd183ac1ad92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitroxinil 10V, Negative-QTOFsplash10-000i-0090000000-a1143635a7be22ef0ca22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitroxinil 20V, Negative-QTOFsplash10-000i-0090000000-e34d756d6d9c8a2ac0ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitroxinil 40V, Negative-QTOFsplash10-00ei-2690000000-a57e664a5c0322d328562016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15532
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]